N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

C16H16ClF2NS — CID 107476445

IUPACN-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NS/c1-3-20-16(10-4-6-11(21-2)7-5-10)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeySUUACSMENKIRQT-UHFFFAOYSA-N
MW327.83 g/mol
LogP5.04
Rot. Bonds5

About N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 107476445) has the molecular formula C16H16ClF2NS and a molecular weight of 327.83 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID107476445
Molecular FormulaC16H16ClF2NS
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H16ClF2NS/c1-3-20-16(10-4-6-11(21-2)7-5-10)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3
InChIKeySUUACSMENKIRQT-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.83
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 107476523
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 107476439
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212882
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (CID 107476445) is N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is SUUACSMENKIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NS/c1-3-20-16(10-4-6-11(21-2)7-5-10)12-8-14(18)15(19)9-13(12)17/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 327.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 107476445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).